1,1,1,2,2-pentafluoro-6,6-dimethylheptane-3,5-dione

• ChemBase ID: 6775
• Molecular Formular: C9H11F5O2
• Molecular Mass: 246.174456
• Monoisotopic Mass: 246.06792069
• SMILES: O=C(CC(=O)C(C(F)(F)F)(F)F)C(C)(C)C
• Canonical SMILES: O=C(C(C(F)(F)F)(F)F)CC(=O)C(C)(C)C
• InChI: InChI=1S/C9H11F5O2/c1-7(2,3)5(15)4-6(16)8(10,11)9(12,13)14/h4H2,1-3H3
• InChIKey: FTTQCEGWFGHNDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2-pentafluoro-6,6-dimethylheptane-3,5-dione
• IUPAC Traditional name: 1,1,1,2,2-pentafluoro-6,6-dimethylheptane-3,5-dione
• Synonyms: 1,1,1,2,2-Pentafluoro-6,6-dimethyl-3,5-heptanedione; 6,6-Dimethyl-1,1,1,2,2-pentafluoroheptane-3,5-dione; 1,1,1,2,2-Pentafluoro-6,6-dimethylheptane-3,5-dione 99%

Database IDs

• CAS Number: 2145-68-8
• MDL Number: MFCD00045109
• PubChem SID: 160970082
• PubChem CID: 75067

CALCULATED PROPERTIES

• Acid pKa: 4.9790444
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3262403
• LogD (pH = 7.4): 1.6071627
• Log P: 3.9606416
• Molar Refractivity: 45.4706 cm^3
• Polarizability: 16.868423 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65°C/30mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%